7-{[(4-chlorophenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride

• ChemBase ID: 37837
• Molecular Formular: C17H19Cl2NO2
• Molecular Mass: 340.24426
• Monoisotopic Mass: 339.07928421
• SMILES: c1(ccc2c(c1)CNCCO2)COCc1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)COCc1ccc2c(c1)CNCCO2.Cl
• InChI: InChI=1S/C17H18ClNO2.ClH/c18-16-4-1-13(2-5-16)11-20-12-14-3-6-17-15(9-14)10-19-7-8-21-17;/h1-6,9,19H,7-8,10-12H2;1H
• InChIKey: LTFHVIHSMDSQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(4-chlorophenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride
• IUPAC Traditional name: 7-{[(4-chlorophenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride
• Synonyms: 7-{[(4-Chlorobenzyl)oxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride

Database IDs

• MDL Number: MFCD12028352
• PubChem SID: 161001144
• PubChem CID: 46737034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46049976
• LogD (pH = 7.4): 2.0413623
• Log P: 3.406693
• Molar Refractivity: 84.7847 cm^3
• Polarizability: 33.14062 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false